[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H24N2O4 — CID 2103716

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2103716) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 2103716
• Molecular Formula: C21H24N2O4
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1C
• InChI: InChI=1S/C21H24N2O4/c1-12-19(14(3)24)13(2)22-20(12)21(26)27-11-18(25)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,17,22H,6,8,10-11H2,1-3H3,(H,23,25)/t17-/m0/s1
• InChIKey: MDALIOYYZSPQGA-KRWDZBQOSA-N
• XLogP: 3.18
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2103716) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1C.

What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is MDALIOYYZSPQGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12-19(14(3)24)13(2)22-20(12)21(26)27-11-18(25)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,17,22H,6,8,10-11H2,1-3H3,(H,23,25)/t17-/m0/s1.

What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2103716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).